“…For this purpose, researchers modified TiO 2 by means of multi-ion codoping. Briefly, there are three kinds of codoping, including nonmetal codoping (N-F-codoping, [13][14][15][16] C-S-codoping, [17] N-C-codoping, [18][19][20] C-Cl-codoping [21] ), metal codoping (Ni-Nb/Ta-codoping, [22] Fe-Ta-codoping [23] ), and nonmetal and metal codoping [X(N, C)-TM(W, Re Os)-codoping, [24] N-V-codoping, [25,26] N-The energetic and electronic properties of N/V-doped and N-Vcodoped anatase TiO 2 (101) surfaces are investigated by firstprinciples calculations, with the aim to elucidate the relationship between the electronic structure and the photocatalytic performance of N-V-codoped TiO 2 . Several substitutional and interstitial configurations for the N and/or V impurities in the bulk phase and on the surface are studied, and the relative stability of different doping configurations is compared by the impurity formation energy.…”